(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H19F3O5S — CID 100968135

IUPAC(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC(F)(F)F)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19F3O5S/c1-10(2)18-7-5-17-12(6-22-13(14,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
InChIKeyHRGVVBWKGTXGLC-XBWDGYHZSA-N
MW344.35 g/mol
LogP2.64
Rot. Bonds2

About (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100968135) has the molecular formula C13H19F3O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100968135
Molecular FormulaC13H19F3O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC(F)(F)F)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19F3O5S/c1-10(2)18-7-5-17-12(6-22-13(14,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
InChIKeyHRGVVBWKGTXGLC-XBWDGYHZSA-N
XLogP2.64
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 134843022
(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
(3aR,4R,6R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10499518
(3aR,4R,6S,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylsulfanyl-7-(trifluoromethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11793635
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100968134
1,1-difluoroethyl-[(2-ethyl-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]-dimethyl-lambda4-sulfane
CID 142605043
[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate
CID 100968131
S-[[(2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 59721127
S-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 87695511
S-[[(2R,6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 89270996
2-[(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol
CID 155448270
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
CID 10807802

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100968135) is (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC(F)(F)F)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is HRGVVBWKGTXGLC-XBWDGYHZSA-N. The full InChI is InChI=1S/C13H19F3O5S/c1-10(2)18-7-5-17-12(6-22-13(14,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1.
What are the key properties of (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 344.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100968135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).